2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one

C18H25NO3S — CID 101156306

IUPAC2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
SMILESCCCCCCC1C=C(C)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO3S/c1-4-5-6-7-8-16-13-15(3)18(20)19(16)23(21,22)17-11-9-14(2)10-12-17/h9-13,16H,4-8H2,1-3H3
InChIKeyNSBWQLBXNASCJI-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.81
Rot. Bonds7

About 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one

2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one (PubChem CID 101156306) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
PubChem CID101156306
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
SMILESCCCCCCC1C=C(C)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO3S/c1-4-5-6-7-8-16-13-15(3)18(20)19(16)23(21,22)17-11-9-14(2)10-12-17/h9-13,16H,4-8H2,1-3H3
InChIKeyNSBWQLBXNASCJI-UHFFFAOYSA-N
XLogP3.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
2-methyl-1-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydroimidazole
CID 102384611
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
(4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid
CID 101220479
(3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 58836407
(2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16656251
(2S)-4,5-bis(4-chlorophenyl)-2-heptyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
CID 154714751
(2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole
CID 44603671
(2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine
CID 45258573
(2R)-2-hexyl-4-(4-methylphenyl)sulfonylmorpholine
CID 101366739
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one?
The IUPAC name of 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one (CID 101156306) is 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one.
What is the SMILES notation for 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one?
The canonical SMILES for 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one is CCCCCCC1C=C(C)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one?
The InChIKey is NSBWQLBXNASCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-4-5-6-7-8-16-13-15(3)18(20)19(16)23(21,22)17-11-9-14(2)10-12-17/h9-13,16H,4-8H2,1-3H3.
What are the key properties of 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one?
2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one has a molecular weight of 335.47 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one is sourced from PubChem (CID 101156306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).